2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane

C27H40ClP — CID 67073051

IUPAC2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
SMILESCCCCC(Cl)CPc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H40ClP/c1-8-9-12-22(28)17-29-26-14-11-10-13-23(26)27-24(19(4)5)15-21(18(2)3)16-25(27)20(6)7/h10-11,13-16,18-20,22,29H,8-9,12,17H2,1-7H3
InChIKeySCXSMOCTUYMTRE-UHFFFAOYSA-N
MW431.04 g/mol
LogP8.83
Rot. Bonds10

About 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane

2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane (PubChem CID 67073051) has the molecular formula C27H40ClP and a molecular weight of 431.04 g/mol. Its IUPAC name is 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.

Molecular Properties

Compound Name2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
PubChem CID67073051
Molecular FormulaC27H40ClP
Molecular Weight431.04 g/mol
Exact Mass430.26
IUPAC Name2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane
SMILESCCCCC(Cl)CPc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C
InChIInChI=1S/C27H40ClP/c1-8-9-12-22(28)17-29-26-14-11-10-13-23(26)27-24(19(4)5)15-21(18(2)3)16-25(27)20(6)7/h10-11,13-16,18-20,22,29H,8-9,12,17H2,1-7H3
InChIKeySCXSMOCTUYMTRE-UHFFFAOYSA-N
XLogP8.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.04
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The IUPAC name of 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane (CID 67073051) is 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane.
What is the SMILES notation for 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The canonical SMILES for 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane is CCCCC(Cl)CPc1ccccc1-c1c(C(C)C)cc(C(C)C)cc1C(C)C.
What is the InChIKey of 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
The InChIKey is SCXSMOCTUYMTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClP/c1-8-9-12-22(28)17-29-26-14-11-10-13-23(26)27-24(19(4)5)15-21(18(2)3)16-25(27)20(6)7/h10-11,13-16,18-20,22,29H,8-9,12,17H2,1-7H3.
What are the key properties of 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane?
2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane has a molecular weight of 431.04 g/mol, XLogP of 8.83, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorohexyl-[2-[2,4,6-tri(propan-2-yl)phenyl]phenyl]phosphane is sourced from PubChem (CID 67073051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).